Aspecioside
PubChem CID: 441845
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| Compound Synonyms | Aspecioside, 101915-75-7, DTXSID40331643, C08850, 3-[(1R,3S,5R,7S,10S,11R,13R,14S,15R,18R)-13,18-dihydroxy-10,14-dimethyl-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one, AC1L9BRE, 3-((1R,3S,5R,7S,10S,11R,13R,14S,15R,18R)-13,18-dihydroxy-10,14-dimethyl-7-((2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-oxapentacyclo(9.7.0.01,3.05,10.014,18)octadecan-15-yl)-2H-furan-5-one, CHEBI:2878, DTXCID90282737, NS00094710, Q27105857 |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | 3-[(1R,3S,5R,7S,10S,11R,13R,14S,15R,18R)-13,18-dihydroxy-10,14-dimethyl-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C29H42O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BEDAFJYDKDOALK-FHLCUQDTSA-N |
| Fcsp3 | 0.896551724137931 |
| Logs | -6.493 |
| Rotatable Bond Count | 3.0 |
| Logd | 6.719 |
| Compound Name | Aspecioside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 550.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8543990000000026 |
| Inchi | InChI=1S/C29H42O10/c1-13-22(32)23(33)24(34)25(37-13)38-16-4-6-26(2)15(9-16)10-20-29(39-20)18(26)11-19(30)27(3)17(5-7-28(27,29)35)14-8-21(31)36-12-14/h8,13,15-20,22-25,30,32-35H,4-7,9-12H2,1-3H3/t13-,15-,16+,17-,18-,19-,20+,22-,23-,24-,25+,26+,27+,28-,29-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)C[C@H]4[C@@]5([C@@H]3C[C@H]([C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)O4)C)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asclepias Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Asclepias Syriaca (Plant) Rel Props:Source_db:cmaup_ingredients